5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole

C13H22ClN3O2 — CID 66027671

IUPAC5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole
SMILESCCCn1nc(C)c([N+](=O)[O-])c1CC(Cl)C(C)(C)C
InChIInChI=1S/C13H22ClN3O2/c1-6-7-16-10(8-11(14)13(3,4)5)12(17(18)19)9(2)15-16/h11H,6-8H2,1-5H3
InChIKeyGMRGCLCCPFPDCZ-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.71
Rot. Bonds5

About 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole

5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole (PubChem CID 66027671) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole.

Molecular Properties

Compound Name5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole
PubChem CID66027671
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole
SMILESCCCn1nc(C)c([N+](=O)[O-])c1CC(Cl)C(C)(C)C
InChIInChI=1S/C13H22ClN3O2/c1-6-7-16-10(8-11(14)13(3,4)5)12(17(18)19)9(2)15-16/h11H,6-8H2,1-5H3
InChIKeyGMRGCLCCPFPDCZ-UHFFFAOYSA-N
XLogP3.71
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethanamine
CID 66029793
5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011510
5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66013658
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine
CID 66011109
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
5-(2-bromobutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011511
O-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hydroxylamine
CID 79427038
N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine
CID 79659885

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole?
The IUPAC name of 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole (CID 66027671) is 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole.
What is the SMILES notation for 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole?
The canonical SMILES for 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole is CCCn1nc(C)c([N+](=O)[O-])c1CC(Cl)C(C)(C)C.
What is the InChIKey of 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole?
The InChIKey is GMRGCLCCPFPDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-6-7-16-10(8-11(14)13(3,4)5)12(17(18)19)9(2)15-16/h11H,6-8H2,1-5H3.
What are the key properties of 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole?
5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole has a molecular weight of 287.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole is sourced from PubChem (CID 66027671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).